GENERAL INFO

Title: I3-Ag
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: CF3IAg
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 323.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -496.146618338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6290 -57.2447 -9.5109 60.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5509 -787.3844 -86.1606 -220.5236 -36.8159 -115.2250

JOB |

Energies

Energy Value Units
SCF Done: -496.146618338 Eh
Zero-point correction 0.012476 Eh
Thermal correction to Energy 0.020908 Eh
Thermal correction to Enthalpy 0.021931 Eh
Thermal correction to Gibbs Free Energy -0.027921 Eh
Sum of electronic and zero-point Energies -496.134142 Eh
Sum of electronic and thermal Energies -496.125710 Eh
Sum of electronic and thermal Enthalpies -496.124687 Eh
Sum of electronic and thermal Free Energies -496.174539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6290 -57.2447 -9.5109 60.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5509 -787.3844 -86.1606 -220.5236 -36.8159 -115.2250

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